種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.06 | InChI=1S/C25H24N2O5/c1-14-18(19-6-4-5-7-20(19)26-14)12-13-27-22(21(15(2)28)23(29)24(27)30)16-8-10-17(11-9-16)25(31)32-3/h4-11,22,26,29H,12-13H2,1-3H3/t22-/m1/s1 |
InChIKey | InChI | 1.06 | LIFGURQFZLMSDE-JOCHJYFZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)c1ccc(cc1)[C@H]2N(CCc3c(C)[nH]c4ccccc34)C(=O)C(=C2C(C)=O)O |
SMILES | CACTVS | 3.385 | COC(=O)c1ccc(cc1)[CH]2N(CCc3c(C)[nH]c4ccccc34)C(=O)C(=C2C(C)=O)O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c2ccccc2[nH]1)CCN3[C@@H](C(=C(C3=O)O)C(=O)C)c4ccc(cc4)C(=O)OC |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c2ccccc2[nH]1)CCN3C(C(=C(C3=O)O)C(=O)C)c4ccc(cc4)C(=O)OC |